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首页> 外文期刊>International Journal of Quantum Chemistry >DFT Study of the Structure and Spectral Behavior of New Pt(II) Complexes With 5-Methyl-5(4-pyridyl)hydantoin
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DFT Study of the Structure and Spectral Behavior of New Pt(II) Complexes With 5-Methyl-5(4-pyridyl)hydantoin

机译：DFT研究新的Pt（II）与5-甲基-5（4-吡啶基）乙内酰脲配合物的结构和光谱行为

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摘要

Platinum complexes are a great interest of study, because of the antitumor activity and the clinical use of some of them in the recent anticancer chemotherapy. In many cases, computational studies can be very useful for predicting the structure and some physicochemical properties of metal complexes. Theoretical calculations can also be used for the rational design of new complexes with optimal ratio: antitumor activity/toxicity. The geometry of three new Pt(II) complexes with general formula cis-[PtL2X2] (where L is 5-methyl-5(4-pyridyl)hydantoin and X = Cl-, Br-, I-) and of the free organic ligand were optimized using the hybrid DFT method B3LYP with LAN2DZ basis sets. The results were in very good correlation with the data of similar compounds from the literature. The same DFT method was used for the study of their spectral behavior, by reproducing their IR and Raman spectra and comparing them with experimental data. In addition, the distribution of charges by ESP analysis was calculated. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 826-836, 2009
机译：铂配合物具有很大的研究兴趣，因为其抗肿瘤活性及其在最近的抗癌化学疗法中的临床应用。在许多情况下，计算研究对于预测金属配合物的结构和某些理化性质非常有用。理论计算还可用于合理设计具有最佳比例的新复合物：抗肿瘤活性/毒性。三种新的具有通式cis- [PtL2X2]的Pt（II）配合物（其中L为5-甲基-5（4-吡啶基）乙内酰脲，X = Cl-，Br-，I-）和自由有机物的几何形状使用具有LAN2DZ基础集的混合DFT方法B3LYP对配体进行优化。结果与文献中类似化合物的数据非常相关。通过重现其红外光谱和拉曼光谱并将其与实验数据进行比较，将相同的DFT方法用于研究其光谱行为。另外，通过ESP分析计算了电荷的分布。 （C）2008 Wiley Periodicals，Inc. Int J Quantum Chem 109：826-836，2009年

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